A Sober Look at LLMs for Material Discovery: Are They Actually Good for Bayesian Optimization Over Molecules?

Agustinus Kristiadi; Felix Strieth-Kalthoff; Marta Skreta; Pascal Poupart; Alan Aspuru-Guzik; Geoff Pleiss

2024 ICML ICML 2024

A Sober Look at LLMs for Material Discovery: Are They Actually Good for Bayesian Optimization Over Molecules?

Abstract

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Authors

Agustinus Kristiadi, Felix Strieth-Kalthoff, Marta Skreta, Pascal Poupart, Alan Aspuru-Guzik, Geoff Pleiss

Topics

Machine Learning > Optimization & Theory > Bayesian Inference Machine Learning > Application Areas > Domain Adaptation Artificial Intelligence > Core AI > Large Language Models

Keywords

bayesian optimization domain-specific data fine tuning large language model posterior molecules

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